Gaussian 09 GINC-KIMIK2026 CBGUSER 000227611 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:12,13,8,6,10,11,7,9,5,3,4,1,2/CRV:5.3,6.3,8.3,10.1,11.1,13.1/rA:26OO1O1O1NCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s3s8;s4s5;s10;s11;s6;s6;s7;s8;s8;s5;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15496.inp" -scrdir="/scratch/" chk=000227611.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 10 11 12 12 12 13 13 13 9 26 9 10 11 7 11 19 7 8 14 15 9 16 10 17 18 12 13 20 21 22 23 24 25 1.3829 0.9951 1.2029 1.2091 1.2167 1.4721 1.4063 1.0155 1.5385 1.5286 1.1161 1.1113 1.5314 1.1391 1.5172 1.1074 1.115 1.5027 1.5 1.0984 1.1017 1.0958 1.1041 1.0984 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 7 7 11 7 7 7 8 8 14 5 5 5 6 6 9 6 6 6 10 10 17 1 1 2 3 3 8 4 4 5 10 10 10 20 20 21 11 11 11 23 23 24 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 26 11 19 19 8 14 15 14 15 15 6 9 16 9 16 16 10 17 18 17 18 18 2 7 7 8 12 12 5 13 13 20 21 22 21 22 22 23 24 25 24 25 25 112.4096 120.7073 116.5565 122.7335 114.3552 109.3463 108.6613 109.6582 109.7244 104.6417 113.1503 109.5446 108.4483 110.1176 108.4201 106.9507 111.7471 110.4618 110.5153 110.1574 108.6368 105.1007 119.6823 111.2985 129.0152 122.7434 122.1213 115.1345 120.3153 124.9758 114.7089 111.2634 110.8695 112.9143 106.5732 107.4954 107.4228 109.7086 112.5305 112.562 106.827 106.8759 108.0238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 26 26 11 11 11 19 19 19 7 7 19 19 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 5 5 6 6 16 16 6 6 17 17 18 18 3 3 3 8 8 8 4 4 4 5 5 5 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 2 7 6 9 16 6 9 16 4 13 4 13 5 9 16 5 9 16 5 9 16 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 3 12 3 12 3 12 20 21 22 20 21 22 23 24 25 23 24 25 -1.9816 178.6781 112.8774 -123.8428 -7.4478 -67.7089 55.5709 171.966 -0.6299 179.4362 179.9935 0.0596 56.3279 -66.6351 176.6691 179.7159 56.7529 -59.9429 -66.6219 170.4151 53.7193 161.0126 -75.9744 39.907 37.7927 160.8058 -83.3129 -76.6149 46.3981 162.2795 -43.47 137.2676 81.5822 -97.6802 -160.8085 19.9292 -11.8356 168.4699 -135.0214 45.2841 110.3539 -69.3406 105.5811 -12.8389 -133.4398 -74.7223 166.8577 46.2568 1.022 119.8059 -117.8435 -179.0476 -60.2637 62.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5031 LenP2D= 16981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.70D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00101 0.00154 0.00332 0.00361 0.00522 0.00671 0.01089 0.01907 0.01939 0.02792 0.03532 0.03843 0.03990 0.04474 0.04772 0.05146 0.05163 0.05564 0.06432 0.06590 0.07120 0.07430 0.07480 0.08358 0.09447 0.11876 0.13066 0.14840 0.15287 0.15782 0.15976 0.16092 0.16216 0.16336 0.16640 0.18044 0.18970 0.21775 0.21945 0.22517 0.23688 0.24710 0.25050 0.25147 0.26339 0.27799 0.28645 0.30042 0.30359 0.30907 0.31415 0.31966 0.32193 0.32394 0.32533 0.32817 0.33458 0.33672 0.33787 0.33976 0.34161 0.34507 0.35424 0.36181 0.45165 0.46593 0.47122 0.48748 0.80220 0.97889 1.02225 RFO step: Lambda=-1.28067928D-07. 1 2 3 0.00161033 0.00000195 0.00000000 0.00000126 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.66420 1.88016 2.35516 2.37857 2.39918 2.77854 2.62104 1.93010 2.94916 2.90498 2.08594 2.08452 2.87949 2.09501 2.89769 2.09660 2.10055 2.88243 2.88208 2.09379 2.08100 2.08822 2.08533 2.08571 2.08581 1.91073 2.10285 2.05763 2.11352 1.98147 1.89428 1.87030 1.92193 1.92447 1.86718 1.97919 1.94924 1.88203 1.92070 1.85169 1.87498 1.97537 1.93794 1.94078 1.89224 1.86725 1.84404 2.12738 1.96573 2.18963 2.12766 2.12387 2.03160 2.12258 2.14070 2.01990 1.90663 1.92466 1.94984 1.88924 1.87044 1.92125 1.90163 1.98224 1.90480 1.90215 1.86926 1.90046 -0.02668 -3.13756 1.39754 -2.70343 -0.64732 -1.88764 0.29457 2.35069 -0.04557 3.09781 -3.03892 0.10445 1.07411 -1.12337 3.13662 -3.06586 1.01985 -1.00335 -1.05508 3.03063 1.00743 -3.07838 -0.94557 1.10240 1.07689 -3.07348 -1.02552 -0.97959 1.15322 -3.08200 -0.14257 3.03103 2.07177 -1.03781 -2.20292 0.97069 -0.13154 2.99961 -2.28966 0.84149 2.01218 -1.13985 1.75444 -0.31982 -2.46235 -1.37674 2.83219 0.68966 0.98648 3.11018 -1.04916 -2.15692 -0.03321 2.09062 0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00006 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00009 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00007 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00010 -0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00007 0.00001 -0.00002 0.00006 0.00000 0.00001 0.00007 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00007 0.00002 0.00000 -0.00001 -0.00006 0.00004 0.00003 0.00004 -0.00005 0.00005 0.00001 0.00000 -0.00005 0.00011 -0.00005 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00006 0.00006 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00016 -0.00003 0.00014 -0.00002 0.00008 0.00001 0.00006 -0.00004 0.00043 0.00048 0.00044 0.00044 0.00048 0.00045 0.00049 0.00030 0.00048 0.00029 -0.00005 -0.00011 -0.00009 -0.00015 -0.00021 -0.00019 -0.00013 -0.00018 -0.00016 -0.00001 0.00004 0.00004 0.00009 0.00014 0.00013 0.00013 0.00018 0.00018 -0.00038 -0.00049 -0.00033 -0.00044 -0.00033 -0.00044 -0.00013 -0.00048 -0.00014 -0.00050 -0.00018 -0.00054 -0.00004 -0.00006 -0.00007 0.00032 0.00030 0.00029 -0.00077 -0.00094 -0.00085 -0.00058 -0.00075 -0.00066 0.00004 0.00001 0.00003 0.00008 -0.00002 -0.00001 0.00002 -0.00002 0.00011 -0.00018 -0.00002 0.00000 0.00013 -0.00003 -0.00012 0.00010 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00008 0.00011 0.00006 -0.00010 -0.00010 -0.00001 -0.00010 0.00007 0.00013 0.00000 -0.00004 0.00041 -0.00003 -0.00019 -0.00017 0.00000 0.00013 -0.00010 0.00023 -0.00026 0.00020 -0.00022 -0.00020 0.00021 -0.00002 0.00006 -0.00019 0.00013 -0.00006 -0.00004 0.00011 0.00011 -0.00013 0.00016 -0.00013 0.00004 -0.00005 0.00013 -0.00012 0.00011 -0.00009 -0.00004 0.00002 0.00002 0.00028 -0.00047 -0.00042 -0.00021 0.00002 0.00007 0.00028 0.00054 0.00040 0.00002 -0.00012 -0.00026 -0.00062 -0.00043 -0.00024 -0.00060 -0.00042 -0.00030 -0.00066 -0.00047 0.00029 -0.00003 -0.00023 0.00032 0.00000 -0.00020 0.00020 -0.00013 -0.00032 -0.00093 -0.00065 -0.00082 -0.00054 -0.00112 -0.00084 0.00358 0.00364 0.00381 0.00388 0.00409 0.00416 -0.00125 -0.00108 -0.00103 -0.00131 -0.00114 -0.00109 0.00012 0.00002 0.00004 0.00027 0.00016 0.00019 0.00004 0.00002 0.00002 0.00006 -0.00003 -0.00001 -0.00005 -0.00001 0.00009 -0.00012 -0.00003 0.00001 0.00020 -0.00008 -0.00008 0.00011 -0.00001 0.00003 0.00006 0.00003 0.00002 -0.00001 -0.00008 0.00000 0.00006 0.00012 0.00005 0.00011 -0.00010 -0.00009 -0.00006 0.00002 0.00002 0.00013 -0.00001 -0.00001 0.00043 -0.00008 -0.00018 -0.00017 -0.00002 0.00011 -0.00011 0.00020 -0.00021 0.00019 -0.00021 -0.00024 0.00025 -0.00002 0.00006 -0.00017 0.00011 -0.00012 0.00002 0.00010 0.00013 -0.00012 0.00014 -0.00013 0.00002 -0.00004 -0.00004 -0.00016 0.00025 -0.00011 0.00004 0.00003 0.00008 0.00024 -0.00003 0.00006 0.00023 0.00046 0.00055 0.00073 0.00103 0.00069 0.00050 0.00016 -0.00031 -0.00073 -0.00052 -0.00039 -0.00081 -0.00061 -0.00042 -0.00084 -0.00064 0.00028 0.00001 -0.00019 0.00041 0.00013 -0.00007 0.00033 0.00006 -0.00014 -0.00131 -0.00114 -0.00114 -0.00097 -0.00145 -0.00128 0.00345 0.00315 0.00367 0.00337 0.00391 0.00362 -0.00128 -0.00114 -0.00110 -0.00099 -0.00085 -0.00081 -0.00065 -0.00093 -0.00081 -0.00031 -0.00059 -0.00047 2.66424 1.88018 2.35518 2.37863 2.39915 2.77853 2.62100 1.93009 2.94925 2.90486 2.08591 2.08452 2.87969 2.09493 2.89761 2.09671 2.10054 2.88245 2.88214 2.09382 2.08102 2.08821 2.08525 2.08572 2.08588 1.91085 2.10290 2.05774 2.11343 1.98138 1.89423 1.87032 1.92195 1.92460 1.86717 1.97918 1.94967 1.88195 1.92052 1.85153 1.87496 1.97548 1.93782 1.94098 1.89203 1.86744 1.84383 2.12714 1.96598 2.18961 2.12772 2.12370 2.03171 2.12246 2.14072 2.02000 1.90676 1.92453 1.94998 1.88911 1.87046 1.92121 1.90160 1.98208 1.90505 1.90204 1.86930 1.90049 -0.02660 -3.13732 1.39751 -2.70338 -0.64709 -1.88717 0.29512 2.35142 -0.04453 3.09850 -3.03842 0.10462 1.07379 -1.12409 3.13609 -3.06625 1.01904 -1.00396 -1.05551 3.02979 1.00679 -3.07810 -0.94556 1.10220 1.07730 -3.07335 -1.02559 -0.97926 1.15328 -3.08214 -0.14388 3.02989 2.07063 -1.03878 -2.20436 0.96941 -0.12809 3.00277 -2.28599 0.84487 2.01609 -1.13623 1.75315 -0.32095 -2.46345 -1.37773 2.83135 0.68885 0.98582 3.10926 -1.04998 -2.15723 -0.03380 2.09015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000023 0.008504 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.252065e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 10 11 12 12 12 13 13 13 9 26 9 10 11 7 11 19 7 8 14 15 9 16 10 17 18 12 13 20 21 22 23 24 25 1.4098 0.9949 1.2463 1.2587 1.2696 1.4703 1.387 1.0214 1.5606 1.5372 1.1038 1.1031 1.5238 1.1086 1.5334 1.1095 1.1116 1.5253 1.5251 1.108 1.1012 1.105 1.1035 1.1037 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 7 7 11 7 7 7 8 8 14 5 5 5 6 6 9 6 6 6 10 10 17 1 1 2 3 3 8 4 4 5 10 10 10 20 20 21 11 11 11 23 23 24 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 26 11 19 19 8 14 15 14 15 15 6 9 16 9 16 16 10 17 18 17 18 18 2 7 7 8 12 12 5 13 13 20 21 22 21 22 22 23 24 25 24 25 25 109.4769 120.4844 117.8937 121.096 113.5302 108.5344 107.1605 110.1187 110.2642 106.9817 113.3991 111.6831 107.8324 110.0481 106.0943 107.4284 113.1804 111.0356 111.1985 108.4172 106.9856 105.6559 121.8898 112.6278 125.4564 121.906 121.689 116.4022 121.6151 122.6528 115.7319 109.2416 110.2746 111.7175 108.2454 107.1683 110.0793 108.9556 113.5738 109.1368 108.9853 107.1009 108.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 26 26 11 11 11 19 19 19 7 7 19 19 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 5 5 6 6 16 16 6 6 17 17 18 18 3 3 3 8 8 8 4 4 4 5 5 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 9 9 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 2 7 6 9 16 6 9 16 4 13 4 13 5 9 16 5 9 16 5 9 16 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 3 12 3 12 3 12 20 21 22 20 21 22 23 24 25 23 24 -1.5287 -179.7691 80.0734 -154.8954 -37.0885 -108.1536 16.8776 134.6845 -2.6108 177.4915 -174.1175 5.9848 61.5418 -64.3643 179.715 -175.6609 58.4331 -57.4877 -60.4517 173.6423 57.7215 -176.3783 -54.1773 63.1626 61.7013 -176.0977 -58.7578 -56.1263 66.0747 -176.5854 -8.1687 173.6654 118.7038 -59.4621 -126.2179 55.6163 -7.5368 171.865 -131.1878 48.214 115.2894 -65.3088 100.5219 -18.3241 -141.0823 -78.8814 162.2727 39.5144 56.521 178.2005 -60.1126 -123.5825 -1.903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,8,6,10,11,7,9,5,3,4,1,2/CRV:5.3,6.3,8.3,10.1,11.1,13.1/rA:26OO1O1O1NCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s3s8;s4s5;s10;s11;s6;s6;s7;s8;s8;s5;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237584 0.000000 4.905562 5.204612 0.000000 4.680667 4.571159 6.516559 0.000000 2.715091 3.526659 5.153007 2.277138 0.000000 3.125727 3.355754 2.778130 3.808622 2.512948 0.000000 2.407472 2.472084 4.243231 2.780582 1.472126 1.538484 0.000000 3.043921 4.088987 2.397555 4.869342 3.038227 1.528642 2.577479 0.000000 1.382903 1.202873 4.655961 3.924162 2.453686 2.516481 1.531363 3.112060 0.000000 4.265306 5.068885 1.209072 6.177875 4.523594 2.521387 3.887512 1.517232 4.302266 0.000000 3.994776 4.458687 6.245092 1.216667 1.406329 3.550454 2.501863 4.274397 3.576610 5.696351 0.000000 5.071471 6.265083 2.377410 7.305161 5.480228 3.880784 5.118326 2.548900 5.436602 1.502700 6.659694 0.000000 4.807107 5.681212 7.298785 2.413000 2.447720 4.762188 3.829480 5.150918 4.737311 6.582469 1.499999 7.301760 0.000000 3.536236 3.201558 2.406277 4.510794 3.460802 1.116115 2.179525 2.174944 2.728582 2.613841 4.450787 4.102252 5.762843 0.000000 4.125230 4.275702 3.046120 3.585087 2.815079 1.111320 2.167051 2.172202 3.467298 2.911741 3.488984 4.205479 4.664567 1.762897 0.000000 3.331067 2.648414 4.817405 2.305379 2.127438 2.184486 1.139096 3.536557 2.158646 4.689799 2.558288 6.028625 4.044495 2.506285 2.451622 0.000000 3.498288 4.841080 3.182370 4.743115 2.897225 2.178696 2.973171 1.107423 3.734318 2.164806 3.987447 2.716299 4.594068 3.080728 2.433467 3.938525 0.000000 2.219730 3.649305 3.047355 5.208367 3.120927 2.185126 2.707716 1.115043 2.687498 2.150952 4.498429 2.874389 5.300141 2.684441 3.087220 3.788324 1.764396 0.000000 2.437047 3.880565 5.196706 3.198401 1.015476 2.873534 2.129561 2.863010 2.715024 4.370227 2.133866 5.089761 2.632020 3.869480 3.306228 3.027363 2.544142 2.733990 0.000000 5.650548 6.946730 3.021752 7.320484 5.604835 4.232412 5.463695 2.944995 6.011731 2.159111 6.642540 1.098398 7.132242 4.636489 4.315574 6.350061 2.709809 3.461639 5.193818 0.000000 5.920093 6.937907 2.548433 8.253904 6.491768 4.676257 5.993970 3.485707 6.231708 2.156735 7.676483 1.101739 8.375480 4.683362 4.978374 6.840644 3.781588 3.777659 6.146418 1.763710 0.000000 4.697048 6.170884 3.178822 7.506383 5.476063 4.240183 5.237151 2.759100 5.325732 2.177404 6.733728 1.095781 7.264936 4.543346 4.751047 6.257139 2.868588 2.665713 4.919963 1.769433 1.771306 0.000000 5.800509 6.441396 8.160640 2.570206 3.379491 5.588708 4.637264 6.120798 5.597490 7.517107 2.141546 8.279411 1.104149 6.540795 5.358619 4.626671 5.569549 6.340778 3.705302 8.060726 9.340603 8.302932 0.000000 4.599295 5.653978 7.773175 3.143962 2.769400 5.250100 4.171180 5.495968 4.748618 6.980094 2.172390 7.619758 1.098448 6.228588 5.356549 4.501007 4.978351 5.423489 2.698652 7.524609 8.706884 7.427429 1.768595 0.000000 5.116294 6.253890 7.091354 3.134181 2.782586 4.806530 4.186404 4.948985 5.194847 6.288254 2.172297 6.835324 1.097827 5.884223 4.609983 4.566772 4.194124 5.192872 2.721728 6.524360 7.916975 6.815754 1.768658 1.777092 0.000000 0.995089 2.361468 5.492519 5.511962 3.654824 3.995139 3.298751 3.850653 1.987924 4.904043 4.863598 5.614853 5.615239 4.234324 5.039653 4.106970 4.369501 2.901431 3.351609 6.293793 6.372545 5.123761 6.586459 5.275475 5.973652 0.000000 1.0144423 0.4286758 0.3644413 -10.04762 -10.00703 -9.99582 -9.96441 -9.91174 -9.91080 -9.90520 -9.90205 -1.05105 -0.98963 -0.97839 -0.96341 -0.85296 -0.74402 -0.70689 -0.68003 -0.65603 -0.60340 -0.55560 -0.54217 -0.49137 -0.48112 -0.45021 -0.44185 -0.43193 -0.42281 -0.41504 -0.41274 -0.40792 -0.38489 -0.38018 -0.37140 -0.36285 -0.35761 -0.34744 -0.33942 -0.32954 -0.32315 -0.31561 -0.30932 -0.29183 -0.25670 -0.21911 -0.21336 -0.20864 -0.06021 -0.05618 -0.01975 0.01979 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82347 -18.77947 -18.76374 -18.73859 -14.02572 -10.04762 -10.00703 -9.99582 -9.96441 -9.91174 -9.91080 -9.90520 -9.90205 -1.05105 -0.98963 -0.97839 -0.96341 -0.85296 -0.74402 -0.70689 -0.68003 -0.65603 -0.60340 -0.55560 -0.54217 -0.49137 -0.48112 -0.45021 -0.44185 -0.43193 -0.42281 -0.41504 -0.41274 -0.40792 -0.38489 -0.38018 -0.37140 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0.000000 5.944328 5.264924 0.000000 4.791669 5.156821 5.451806 0.000000 2.617145 3.665843 5.100147 2.319873 0.000000 3.527243 3.066821 2.829459 3.313726 2.533774 0.000000 2.441828 2.465424 4.382986 2.805114 1.470337 1.560626 0.000000 3.647412 3.669758 2.444535 4.355707 3.098848 1.537250 2.591189 0.000000 1.409835 1.246295 5.071425 4.239173 2.477762 2.527412 1.523760 3.092240 0.000000 5.145210 4.874886 1.258685 5.305911 4.491643 2.563230 3.962226 1.533392 4.515106 0.000000 3.950469 4.849502 5.587611 1.269591 1.386997 3.270300 2.480886 3.991124 3.740265 5.152908 0.000000 5.915657 5.977656 2.434736 6.473975 5.468892 3.952230 5.182325 2.599607 5.575435 1.525314 6.147710 0.000000 4.717099 6.085877 6.725836 2.455063 2.467103 4.630138 3.844970 5.039206 4.892249 6.156267 1.525132 6.897518 0.000000 3.975888 2.802438 2.767230 4.060273 3.458302 1.103830 2.179261 2.179198 2.738524 2.833550 4.198837 4.299897 5.631076 0.000000 4.404679 4.051162 2.782600 2.737188 2.762236 1.103079 2.160599 2.180489 3.458218 2.792263 3.008019 4.190868 4.361752 1.773829 0.000000 3.192225 2.754380 4.882584 2.516556 2.095069 2.150321 1.108631 3.504622 2.136079 4.710602 2.616765 6.053329 4.079557 2.440250 2.420222 0.000000 3.622352 4.279201 3.198346 4.156691 2.753860 2.195101 2.816277 1.109474 3.432184 2.158053 3.557779 2.760929 4.330851 3.106169 2.577793 3.813150 0.000000 3.209806 3.195276 3.099954 5.147709 3.521724 2.198743 2.889212 1.111561 2.800031 2.140727 4.654615 2.866437 5.661176 2.532040 3.110307 3.865671 1.769776 0.000000 2.155752 3.830395 5.636309 3.235993 1.021363 3.204103 2.147140 3.381435 2.584457 4.838794 2.104814 5.598064 2.627081 4.115632 3.605682 2.915807 2.856355 3.571869 0.000000 6.227568 6.598581 3.026801 6.325536 5.448265 4.317268 5.443292 3.007208 6.013393 2.160582 5.949975 1.107985 6.496208 4.875567 4.365517 6.323234 2.774754 3.478883 5.546661 0.000000 6.891605 6.719496 2.590138 7.321115 6.474720 4.727571 6.076084 3.515382 6.454950 2.168725 7.109244 1.101218 7.903428 4.892448 4.898469 6.872234 3.819362 3.738503 6.660401 1.790064 0.000000 5.531995 5.760818 3.263148 6.898105 5.539285 4.254827 5.273683 2.758362 5.386395 2.189769 6.403082 1.105040 7.091561 4.600935 4.723701 6.244322 2.849744 2.612387 5.485278 1.780887 1.808137 0.000000 5.316749 6.624894 7.636063 2.756581 3.205003 5.418531 4.479260 6.004486 5.480369 7.146721 2.153407 7.961059 1.103511 6.339980 5.114818 4.484926 5.371514 6.603831 3.393455 7.578523 8.954992 8.164595 0.000000 4.329735 6.053475 7.029340 3.370204 2.579980 4.919495 4.049072 5.078383 4.815096 6.284367 2.211475 6.861014 1.103713 5.946777 4.863646 4.490128 4.257191 5.532547 2.291514 6.454326 7.920165 6.892190 1.796770 0.000000 5.552865 6.842451 6.651729 2.781044 3.184143 4.954846 4.485833 5.227701 5.660577 6.124040 2.155930 6.752432 1.103765 5.992657 4.505408 4.758059 4.441249 5.982775 3.406019 6.204009 7.707913 7.059193 1.775488 1.795894 0.000000 0.994938 2.403129 6.542204 5.749140 3.609843 4.286077 3.303832 4.310836 1.978112 5.733366 4.932165 6.416347 5.655851 4.565104 5.243984 3.967482 4.378323 3.660275 3.109707 6.822503 7.343533 5.903838 6.210000 5.198453 6.511087 0.000000 0.8101772 0.4895482 0.3739251 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 153 153 153 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5036 LenP2D= 17000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.61D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.100418082298 -666.957495076086 0.142923006212 -667.345672608165 -0.388177532079 -667.339476558182 0.006196049983 -667.432006717034 -0.092530158852 -667.487176063582 -0.055169346548 -667.487993536228 -0.000817472645 -667.488183572478 -0.000190036251 -667.488194807462 -0.000011234983 -667.488196851806 -0.000002044344 -667.488221070479 -0.000024218674 -667.488221282902 -0.000000212423 -667.488221234413 0.000000048489 -667.488221336204 -0.000000101791 -667.488221348366 -0.000000012162 -667.488221348555 -0.000000000188 -667.488221348555 0.000000000000 -667.488221348564 -0.000000000009 -667.488221349 18 6.651297076052e+02 -3.191619903372e+03 1.044487313765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.46775461e-01 2.57867999e-01 2.72248594e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004673190 0.004351132 0.031407005 -0.009712310 -0.049340836 -0.050979332 0.027448452 -0.010409589 -0.070273558 -0.025208994 0.009757044 -0.066489439 -0.001043235 0.002867266 -0.008037873 0.004378858 0.001834101 -0.013466328 -0.012620793 -0.002186801 -0.013705003 -0.008616389 -0.001794383 0.003193352 0.002848698 0.039753909 0.023307518 -0.023085292 0.009585125 0.062002813 0.031630369 -0.016441381 0.052737595 0.017681310 0.000161192 0.007172925 -0.014282770 0.011072828 0.008015879 -0.002288729 0.001575369 0.005187638 -0.001894385 -0.002809189 0.002011582 0.007096261 -0.000458415 0.020052225 0.002680207 0.000615492 0.001286176 0.003232187 0.003250855 -0.001909148 -0.002116475 0.000201530 0.005805718 -0.003383392 0.005339981 0.001425058 0.000536345 -0.000438069 -0.002550266 -0.004982023 -0.002498292 0.004750568 0.001969981 -0.001560772 -0.001777477 0.000846442 -0.004409195 0.002828307 0.005021251 0.001401024 0.002142498 -0.000808763 0.000580074 -0.004138432 0.070273558 0.019610598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.506040183371 -667.506551384344 -0.000511200974 -667.506552189571 -0.000000805226 -667.506551618177 0.000000571394 -667.506553636393 -0.000002018216 -667.506642380389 -0.000088743996 -667.506642491925 -0.000000111536 -667.506642444704 0.000000047221 -667.506642524416 -0.000000079713 -667.506642528917 -0.000000004501 -667.506642529142 -0.000000000225 -667.506642529169 -0.000000000027 -667.506642529187 -0.000000000018 -667.506642529 13 6.644435645474e+02 -3.178121573159e+03 1.038163126749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837937 -18.789725 -18.760848 -18.735037 -14.035757 -10.061069 -10.007906 -9.997810 -9.973008 -9.917928 -9.909863 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0.859908 0.873251 0.891361 0.906317 0.914146 0.962039 0.965404 1.025075 1.035796 1.051748 1.060329 1.078939 1.098222 1.113132 1.122231 1.166560 1.174719 1.222098 1.258395 1.267023 1.402423 1.452550 1.606554 1.623099 1.672278 1.696054 22.358889 22.402346 22.433228 22.564619 22.603302 22.608509 22.612288 22.663264 31.477456 41.432847 41.508845 41.524605 41.549446 29.116282 29.116768 29.117171 29.117779 22.045307 15.956748 15.959001 15.957627 15.957906 15.955758 15.956980 15.955258 15.954819 2.507541 2.850822 2.639722 2.431581 2.107491 1.553786 1.565027 1.446521 1.562950 1.605232 1.729083 1.650733 1.502156 1.526877 1.388249 2.333056 1.120490 1.518999 1.415927 1.354169 1.259819 1.242419 1.534131 1.582430 1.767448 1.560674 2.141350 1.529566 1.500349 1.432850 1.726611 1.601977 2.234540 2.422968 2.032300 2.348038 2.326495 2.252678 2.083631 2.121991 1.597097 1.289907 1.090256 1.450454 1.516106 1.312043 1.397665 1.609504 1.844991 1.283518 1.101255 1.349702 1.228768 1.206299 1.233431 1.196194 1.342025 1.424975 1.694430 1.556020 1.946541 1.465477 1.634002 1.634568 1.432497 1.278404 1.316855 1.422328 1.701172 1.856823 1.574218 1.662245 1.754166 2.012652 1.958276 1.704191 2.539902 2.375013 2.082583 1.572236 1.932320 2.440008 2.615760 2.449130 2.598633 3.470711 2.828751 2.292710 1.914367 2.680343 2.321095 2.254738 2.190845 2.591431 2.433657 2.492513 2.369207 2.734735 2.572535 2.605560 2.921976 2.752613 2.635725 2.936179 3.037113 2.769782 2.833248 2.847965 2.850862 2.948803 2.809819 2.949080 2.823300 2.605034 2.702121 2.666702 2.702631 2.698785 2.739008 2.712816 2.766718 2.757762 2.870581 2.714390 2.887502 3.572363 4.942653 5.030528 5.113833 5.161665 57.409838 57.407964 57.409208 57.405760 57.386417 57.389145 57.390146 57.379808 80.074414 105.852645 105.844815 105.843616 105.846057 6.644435645474D+02 PT4776S Sun Jan 7 17:17:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C H H H H H H H H H H H H H 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13235 0.85941 0.95123 0.88548 1.25078 1.09764 1.10010 0.49976 0.33526 0.33683 1.13255 0.85912 0.97955 0.85217 1.02935 1.16656 1.17644 0.35101 0.29695 0.36496 1.13256 0.85914 0.97909 0.86781 1.27254 0.98776 1.10177 0.40791 0.34835 0.24559 1.13252 0.85921 0.97196 0.86353 1.12988 1.19587 1.05218 0.40908 0.40807 0.24707 1.15917 0.83114 0.82538 0.71179 1.10293 1.01543 0.99345 0.38978 0.18778 0.19448 1.17428 0.81420 0.72526 0.63629 0.82561 0.94596 0.89365 0.02522 0.24302 0.10701 1.17432 0.81408 0.73186 0.61777 0.89927 0.81874 0.89457 0.07317 0.01817 0.10266 1.17425 0.81417 0.72523 0.64320 0.87245 0.90924 0.90342 0.09605 0.19222 0.15845 1.17469 0.81384 0.80856 0.27347 0.72440 0.92509 0.76725 0.16387 0.12724 0.09077 1.17472 0.81392 0.79654 0.34575 0.87944 0.68048 0.86439 0.07250 0.14520 -0.00285 1.17459 0.81423 0.79568 0.22958 0.77636 0.81930 0.87378 0.13466 0.09642 0.04048 1.17421 0.81428 0.72734 0.71561 0.91795 0.92061 0.89693 0.21237 0.20916 0.18245 1.17419 0.81433 0.72631 0.71346 0.92140 0.92665 0.88952 0.22056 0.21827 0.17046 0.50871 0.23427 0.50790 0.21714 0.50214 0.19155 0.50653 0.25598 0.50713 0.25173 0.48655 0.16968 0.50189 0.25691 0.50508 0.23550 0.50667 0.26401 0.50361 0.24012 0.51057 0.27703 0.50382 0.24230 0.46890 0.13937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C H H H H H H H H H H H H H -0.448829 -0.208667 -0.202512 -0.269359 -0.411341 -0.390501 -0.144598 -0.488680 0.130825 0.229911 0.244924 -0.770913 -0.775140 0.257026 0.274951 0.306307 0.237485 0.241135 0.343769 0.241200 0.259416 0.229321 0.256268 0.212396 0.253878 0.391731 0.00000 -4.30534903e-01 -7.76300778e-01 2.70941157e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0943 -1.9732 6.8866 7.2468 -78.6077 -79.9193 -79.1463 2.1024 2.3871 1.5967 0.6168 -0.6949 0.0781 2.1024 2.3871 1.5967 -32.3371 -18.6180 -3.9437 -12.8674 -15.3021 43.2128 -9.0516 -9.7026 42.0922 -1.7706 -2297.1534 -1135.8572 -471.8818 -29.2815 80.9066 68.2854 -123.3962 1.9323 -46.8572 -580.4132 -493.7620 -278.8333 48.8278 -31.0826 13.6968 0 -667.5066425 6.755E-9 2.683E-5 0.4585529,-0.516629,0.0580761,1.5630748,1.7747844,1.1871272 C01 [X(C8H13N1O4)] -0.4305349 -0.7763008 2.7094116 @ 0.000020052 -0.000071321 -0.000005751 -0.000006182 -0.000021872 0.000020105 0.000017171 0.000032536 -0.000024216 -0.000009441 -0.000047014 0.000019892 -0.000039781 0.000066389 -0.000078242 0.000048422 -0.000002865 0.000002806 -0.000034556 0.000050797 0.000022071 -0.000013535 0.000017947 -0.000074784 0.000005264 0.000009609 -0.000025551 -0.000024506 -0.000068759 0.000034262 0.000056625 -0.000010851 0.000019456 -0.000011759 -0.000000870 -0.000015766 -0.000038857 0.000009340 -0.000008076 0.000001291 0.000007392 0.000013725 -0.000013061 0.000004084 -0.000012703 0.000025468 0.000003302 0.000016637 -0.000009933 -0.000000973 0.000018777 0.000003499 -0.000007308 0.000028747 -0.000020586 0.000008767 -0.000005005 0.000009417 0.000007452 0.000013380 0.000002154 -0.000004380 -0.000002368 0.000000927 0.000001461 0.000004783 0.000036831 -0.000008538 0.000007737 -0.000003767 -0.000003049 -0.000002471 0.000002442 0.000036192 0.000014082 -0.000003601 -0.000007468 0.000018471 174.08989999999994 AuxInfo=1/0/N:12,13,8,6,10,11,7,9,5,3,4,1,2/CRV:5.3,6.3,8.3,10.1,11.1,13.1/rA:26OO1O1O1NCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s3s8;s4s5;s10;s11;s6;s6;s7;s8;s8;s5;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000227611 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:12,13,8,6,10,11,7,9,5,3,4,1,2/CRV:5.3,6.3,8.3,10.1,11.1,13.1/rA:26OO1O1O1NCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s3s8;s4s5;s10;s11;s6;s6;s7;s8;s8;s5;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16954.inp" -scrdir="/scratch/" chk=000227611-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000043 0.084475 0.019474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.0082135995 156 364 156 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,8,6,10,11,7,9,5,3,4,1,2/CRV:5.3,6.3,8.3,10.1,11.1,13.1/rA:26OO1O1O1NCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s3s8;s4s5;s10;s11;s6;s6;s7;s8;s8;s5;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323222 0.000000 5.944328 5.264925 0.000000 4.791669 5.156820 5.451806 0.000000 2.617145 3.665843 5.100148 2.319873 0.000000 3.527243 3.066822 2.829459 3.313726 2.533774 0.000000 2.441828 2.465424 4.382986 2.805115 1.470339 1.560627 0.000000 3.647412 3.669759 2.444535 4.355708 3.098848 1.537249 2.591189 0.000000 1.409835 1.246294 5.071425 4.239173 2.477763 2.527413 1.523760 3.092241 0.000000 5.145209 4.874886 1.258684 5.305911 4.491643 2.563229 3.962225 1.533392 4.515106 0.000000 3.950468 4.849502 5.587611 1.269591 1.386997 3.270300 2.480887 3.991124 3.740266 5.152907 0.000000 5.915657 5.977656 2.434736 6.473975 5.468892 3.952230 5.182325 2.599607 5.575435 1.525315 6.147710 0.000000 4.717099 6.085877 6.725836 2.455064 2.467104 4.630139 3.844972 5.039206 4.892250 6.156267 1.525133 6.897519 0.000000 3.975887 2.802438 2.767230 4.060273 3.458302 1.103830 2.179260 2.179197 2.738524 2.833549 4.198837 4.299897 5.631076 0.000000 4.404680 4.051163 2.782600 2.737188 2.762236 1.103079 2.160600 2.180489 3.458219 2.792263 3.008019 4.190868 4.361753 1.773830 0.000000 3.192226 2.754381 4.882585 2.516555 2.095070 2.150322 1.108631 3.504622 2.136080 4.710602 2.616764 6.053329 4.079557 2.440250 2.420223 0.000000 3.622352 4.279201 3.198346 4.156691 2.753860 2.195101 2.816278 1.109475 3.432184 2.158053 3.557779 2.760929 4.330851 3.106169 2.577793 3.813150 0.000000 3.209806 3.195276 3.099954 5.147709 3.521723 2.198742 2.889212 1.111560 2.800031 2.140726 4.654614 2.866437 5.661176 2.532039 3.110307 3.865671 1.769776 0.000000 2.155752 3.830395 5.636308 3.235993 1.021362 3.204103 2.147140 3.381435 2.584457 4.838793 2.104814 5.598064 2.627082 4.115631 3.605682 2.915806 2.856355 3.571869 0.000000 6.227568 6.598582 3.026801 6.325537 5.448265 4.317268 5.443293 3.007209 6.013394 2.160584 5.949976 1.107985 6.496208 4.875568 4.365518 6.323235 2.774754 3.478883 5.546661 0.000000 6.891605 6.719497 2.590138 7.321115 6.474720 4.727571 6.076084 3.515382 6.454950 2.168725 7.109244 1.101218 7.903428 4.892448 4.898469 6.872235 3.819362 3.738503 6.660401 1.790064 0.000000 5.531994 5.760818 3.263149 6.898105 5.539285 4.254827 5.273683 2.758363 5.386395 2.189770 6.403082 1.105040 7.091561 4.600934 4.723702 6.244322 2.849744 2.612387 5.485278 1.780888 1.808138 0.000000 5.316749 6.624894 7.636062 2.756581 3.205002 5.418531 4.479260 6.004486 5.480369 7.146721 2.153406 7.961059 1.103510 6.339980 5.114818 4.484926 5.371513 6.603830 3.393455 7.578523 8.954991 8.164594 0.000000 4.329735 6.053475 7.029340 3.370205 2.579979 4.919495 4.049072 5.078384 4.815097 6.284367 2.211475 6.861014 1.103712 5.946777 4.863647 4.490128 4.257191 5.532547 2.291514 6.454326 7.920165 6.892190 1.796769 0.000000 5.552865 6.842451 6.651728 2.781045 3.184142 4.954846 4.485833 5.227701 5.660578 6.124040 2.155930 6.752432 1.103764 5.992657 4.505408 4.758059 4.441249 5.982775 3.406019 6.204009 7.707913 7.059193 1.775488 1.795894 0.000000 0.994938 2.403129 6.542204 5.749140 3.609844 4.286077 3.303832 4.310836 1.978112 5.733366 4.932164 6.416348 5.655851 4.565104 5.243985 3.967483 4.378323 3.660275 3.109707 6.822504 7.343534 5.903838 6.209999 5.198454 6.511087 0.000000 C8H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,8,6,10,11,7,9,5,3,4,1,2/CRV:5.3,6.3,8.3,10.1,11.1,13.1/rA:26OO1O1O1NCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s2s7;s3s8;s4s5;s10;s11;s6;s6;s7;s8;s8;s5;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8101772 0.4895481 0.3739251 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5036 LenP2D= 17000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.61D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.104911273132 -666.819058102325 0.285853170808 -667.348124186020 -0.529066083695 -667.412669833659 -0.064545647639 -667.486910955758 -0.074241122099 -667.504462510921 -0.017551555163 -667.506436452214 -0.001973941293 -667.506533759996 -0.000097307782 -667.506559877011 -0.000026117015 -667.506563216003 -0.000003338991 -667.506641513041 -0.000078297038 -667.506641455727 0.000000057315 -667.506641628976 -0.000000173250 -667.506641672974 -0.000000043998 -667.506641689576 -0.000000016602 -667.506641690236 -0.000000000660 -667.506641690343 -0.000000000106 -667.506641690371 -0.000000000028 -667.506641690 18 6.644435627678e+02 -3.178121530535e+03 1.038163112478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.54D-15 1.23D-09 XBig12= 1.43D+02 4.44D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.54D-15 1.23D-09 XBig12= 4.34D+01 1.53D+00. 78 vectors produced by pass 2 Test12= 6.54D-15 1.23D-09 XBig12= 1.06D-01 3.27D-02. 78 vectors produced by pass 3 Test12= 6.54D-15 1.23D-09 XBig12= 5.40D-05 7.58D-04. 44 vectors produced by pass 4 Test12= 6.54D-15 1.23D-09 XBig12= 3.80D-09 8.62D-06. 4 vectors produced by pass 5 Test12= 6.54D-15 1.23D-09 XBig12= 4.10D-13 7.87D-08. 1 vectors produced by pass 6 Test12= 6.54D-15 1.23D-09 XBig12= 2.13D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.296 -6.485 105.176 5.471 2.614 102.223 143.412 -16.358 171.663 22.133 14.705 211.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1044.900S Sun Jan 7 17:23:40 2018 -18.83794 -18.78972 -18.76085 -18.73503 -14.03575 -10.06107 -10.00790 -9.99781 -9.97301 -9.91793 -9.90987 -9.90868 -9.90655 -1.04117 -0.96187 -0.95690 -0.95045 -0.85705 -0.74306 -0.70589 -0.67548 -0.65716 -0.60868 -0.55508 -0.54054 -0.50097 -0.48189 -0.44516 -0.43594 -0.43321 -0.42287 -0.41656 -0.40560 -0.40355 -0.38485 -0.38092 -0.37422 -0.36007 -0.35815 -0.34362 -0.33832 -0.32370 -0.32019 -0.31059 -0.30567 -0.29951 -0.25853 -0.22582 -0.20680 -0.20518 -0.07599 -0.06619 -0.02733 0.00991 0.05958 0.07418 0.08909 0.09513 0.10445 0.11099 0.12334 0.12911 0.13618 0.14350 0.14459 0.15432 0.15833 0.16336 0.16889 0.17931 0.19157 0.19549 0.20846 0.22671 0.23616 0.24120 0.24477 0.24859 0.25349 0.25913 0.27073 0.28738 0.30489 0.32458 0.33895 0.34131 0.34593 0.36818 0.37419 0.38395 0.40204 0.41476 0.41778 0.44434 0.45349 0.46016 0.46745 0.48733 0.49975 0.52167 0.54728 0.57593 0.57967 0.60624 0.62655 0.64445 0.64884 0.65429 0.71621 0.74491 0.75141 0.76487 0.77894 0.80878 0.82061 0.82888 0.84393 0.85991 0.87325 0.89137 0.90631 0.91415 0.96203 0.96540 1.02508 1.03580 1.05175 1.06033 1.07894 1.09822 1.11314 1.12224 1.16656 1.17472 1.22210 1.25840 1.26703 1.40243 1.45255 1.60655 1.62309 1.67226 1.69605 22.35889 22.40235 22.43323 22.56461 22.60331 22.60851 22.61228 22.66326 31.47746 41.43285 41.50884 41.52460 41.54945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C H H H H H H H H H H H H H -0.448838 -0.208654 -0.202472 -0.269374 -0.411300 -0.390517 -0.144642 -0.488570 0.130782 0.229805 0.244902 -0.770911 -0.775052 0.257040 0.274932 0.306352 0.237485 0.241118 0.343762 0.241204 0.259422 0.229313 0.256252 0.212369 0.253859 0.391736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.057103 -0.208654 -0.202472 -0.269374 -0.067538 0.141455 0.161710 -0.009967 0.130782 0.229805 0.244902 -0.040972 -0.052573 0.00000 4.67347779e-01 5.40730431e-01 2.76006159e+00 1.04296392e+02 -6.48491751e+00 1.05175760e+02 5.47112346e+00 2.61418426e+00 1.02222618e+02 -13.4006 -4.7137 -3.3092 -0.0001 0.0007 0.0009 23.4871 26.2356 39.6435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4084 26.2267 39.5842 43.7726 64.4707 85.5631 86.1710 99.9915 122.3678 167.7790 200.7905 240.6006 314.5618 353.2840 376.5912 450.3032 464.1603 511.9929 530.2097 566.9833 578.2924 611.7847 615.7706 641.2487 712.2811 738.9115 803.2861 855.7682 889.7183 930.3915 942.9352 963.5682 988.5109 1038.3340 1042.3858 1074.2461 1101.4105 1134.7488 1166.8670 1180.9359 1228.2664 1242.4888 1274.9636 1291.6069 1309.8151 1329.3701 1361.6632 1370.2916 1387.9600 1430.7307 1443.4953 1449.2155 1457.7843 1461.8519 1463.8538 1477.3344 1612.9445 1638.0844 1676.5941 2956.2264 2980.3398 2996.6268 2999.2659 3008.1485 3035.0365 3066.5556 3097.7382 3098.8146 3100.5754 3119.6536 3523.7323 3557.0436 1.8491 4.8748 5.3767 2.0146 5.1769 1.5739 1.7895 2.3142 3.4587 4.6639 4.1431 4.6447 4.1842 4.3437 2.8834 3.4899 2.0995 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